MAX_ITER | |
MAX_ITER 50 | |
Maximum number of iterations for optimization | |
This optional keyword expects an integer. Default value: 200 | |
EPS_SCF | |
EPS_SCF 1.e-10 | |
Convergence criterion for SCF | |
This optional keyword expects a real. Default value: 9.9999999999999995E-07 | |
DAMPING | |
DAMPING 0.4 | |
Damping parameter for extrapolation method | |
This optional keyword expects a real. Default value: 4.0000000000000002E-01 | |
EPS_DIIS | |
EPS_DIIS 0.01 | |
Starting DIIS method at convergence to EPS_DIIS | |
This optional keyword expects a real. Default value: 1.0000000000000000E+04 | |
N_DIIS | |
N_DIIS 6 | |
Maximum number of DIIS vectors | |
This optional keyword expects an integer. Default value: 5 |